tert-butyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate

C12H19NO3 — CID 102484674

IUPACtert-butyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate
SMILESCC(=O)/C=C/C(C(=O)OC(C)(C)C)=C(\C)N
InChIInChI=1S/C12H19NO3/c1-8(14)6-7-10(9(2)13)11(15)16-12(3,4)5/h6-7H,13H2,1-5H3/b7-6+,10-9-
InChIKeyBOFDGFOSONQCSL-KQHSAVHASA-N
MW225.29 g/mol
LogP1.71
Rot. Bonds3

About tert-butyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate

tert-butyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate (PubChem CID 102484674) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate.

Molecular Properties

Compound Nametert-butyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate
PubChem CID102484674
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate
SMILESCC(=O)/C=C/C(C(=O)OC(C)(C)C)=C(\C)N
InChIInChI=1S/C12H19NO3/c1-8(14)6-7-10(9(2)13)11(15)16-12(3,4)5/h6-7H,13H2,1-5H3/b7-6+,10-9-
InChIKeyBOFDGFOSONQCSL-KQHSAVHASA-N
XLogP1.71
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (Z)-4-oxopent-2-enoate
CID 58880394
(E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoic acid
CID 135304747
ditert-butyl oxalate;hydrazine
CID 88669499
CID 171370380
CID 171370380
tert-butyl (Z)-3-amino-2-(methylamino)but-2-enoate
CID 134502254
tert-butyl (2E)-2-amino-2-chloroiminoacetate
CID 56652484
(E)-hex-3-ene-2,5-dione
CID 5363639
(Z)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894334
1-O-tert-butyl 2-O-chloro oxalate
CID 54089590
tert-butyl (E)-5-oxohex-3-enoate
CID 102126041
ditert-butyl (E)-2-methylbut-2-enedioate
CID 12721570
(E)-but-2-enedioic acid;tert-butyl carbamate
CID 174561382

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate?
The IUPAC name of tert-butyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate (CID 102484674) is tert-butyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate.
What is the SMILES notation for tert-butyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate?
The canonical SMILES for tert-butyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate is CC(=O)/C=C/C(C(=O)OC(C)(C)C)=C(\C)N.
What is the InChIKey of tert-butyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate?
The InChIKey is BOFDGFOSONQCSL-KQHSAVHASA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(14)6-7-10(9(2)13)11(15)16-12(3,4)5/h6-7H,13H2,1-5H3/b7-6+,10-9-.
What are the key properties of tert-butyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate?
tert-butyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate has a molecular weight of 225.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate is sourced from PubChem (CID 102484674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).